(2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid

C16H19N3O3 — CID 120615270

IUPAC(2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cn[nH]c1-c1ccccc1)C(=O)O
InChIInChI=1S/C16H19N3O3/c1-2-3-9-13(16(21)22)18-15(20)12-10-17-19-14(12)11-7-5-4-6-8-11/h4-8,10,13H,2-3,9H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t13-/m0/s1
InChIKeyNZJJSSHVPPBWEM-ZDUSSCGKSA-N
MW301.35 g/mol
LogP2.45
Rot. Bonds7

About (2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid

(2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid (PubChem CID 120615270) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid
PubChem CID120615270
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cn[nH]c1-c1ccccc1)C(=O)O
InChIInChI=1S/C16H19N3O3/c1-2-3-9-13(16(21)22)18-15(20)12-10-17-19-14(12)11-7-5-4-6-8-11/h4-8,10,13H,2-3,9H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t13-/m0/s1
InChIKeyNZJJSSHVPPBWEM-ZDUSSCGKSA-N
XLogP2.45
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid
CID 120615508
2-(2H-triazole-4-carbonylamino)hexanoic acid
CID 63283324
(2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-4-phenylbutanoic acid
CID 104983134
(2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid
CID 120615522
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid
CID 104543371
(2S)-2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 114011869
2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 103602675
N-[2-(methylamino)propyl]-5-phenyl-1H-pyrazole-4-carboxamide;hydrochloride
CID 120830450
3-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]propanoic acid
CID 43354670
2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
CID 107948998
(2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]hexanoic acid
CID 114037268

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid (CID 120615270) is (2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1cn[nH]c1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid?
The InChIKey is NZJJSSHVPPBWEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-3-9-13(16(21)22)18-15(20)12-10-17-19-14(12)11-7-5-4-6-8-11/h4-8,10,13H,2-3,9H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid?
(2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid has a molecular weight of 301.35 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 120615270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).